Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions |
| |
| Authors: | ANDREAS BERNING MARCUS SCHWEIZER HANS-JOACHIM WERNER PETER J. KNOWLES PAOLO PALMIERI |
| |
| Affiliation: | 1. Institut für Theoretische Chemie, Universit?t Stuttgart , Pfaffenwaldring 55, D-70569, Stuttgart, Germany;2. School of Chemistry, University of Birmingham , Edgbaston, Birmingham, B15 2TT, UK;3. Dipartimento di Chimica Fisica ed Inorganica , Viale Risorgimento 4, Bologna, Italy |
| |
| Abstract: | An efficient method for the calculation of Breit-Pauli spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions is presented. Instead of taking all two-electron contributions of the wavefunction explicitly into account, the most important two-electron contributions of the spin-orbit operator are incorporated by means of an effective one-electron Fock operator. As a further refinement, explicit two-electron contributions can be reinstated for the dominant all-internal parts of the wavefunctions. |
| |
| Keywords: | |
|
|
